Information card for entry 2222448

Structure parameters

• Chemical name: 3-<i>exo</i>-Chloro-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diol chloroform 0.33-solvate
• Formula: C7.33333 H9.33333 Cl2 O3
• Calculated formula: C7.33333 H9.33333 Cl2 O3
• SMILES: Cl[C@@H]1[C@@H](O)[C@H]2C=C[C@@H]([C@H]1O)O2.ClC(Cl)Cl
• Title of publication: 3-<i>exo</i>-Chloro-8-oxabicyclo[3.2.1]oct-6-ene-2,4-diol chloroform 0.33-solvate
• Authors of publication: Tafeenko, Viktor A.; Aslanov, Leonid A.; Proskurnina, Marina V.; Sosonyuk, Sergei E.; Khlevin, Dmitrii A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1580
• a: 18.687 ± 0.005 Å
• b: 18.687 ± 0.005 Å
• c: 6.8723 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2078.3 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1671
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes